First-principle studies of the structural, electronic and optical properties of the intermetallics semiconducting compounds RuAl2, RuGa2 and OsAl2

Laksari, S.; Khatir, R.; Rozale, H.; Mebsout, R.; Mokadem, A.; Sayede, Adlane; Chahed, A.; Benhelal, O.

doi:10.1016/j.commatsci.2012.02.040

Cited by 15 publications

(5 citation statements)

References 21 publications

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“…4 shows the calculated band structure of RuAl2 along the high symmetrical direction in the Brillouin zone. In our works, the calculated band gap of RuAl2 with TiSi2-type structure is about 0.189 eV, which is in good agreement with other theoretical result [12]. This result demonstrates that RuAl2 is a semiconductor.…”

Section: Resultssupporting

confidence: 92%

“…As listed in Table 1, the calculated lattice parameters of RuAl2 with TiSi2-type structure are a=7.888 Å, b=4.644 Å and c=8.670 Å, respectively, which are in excellent agreement with the theoretical results and experimental data [12,18]. We suggest that the structural stability of this structure is attributed to the bond strength of Ru-Al and Al-Al metallic bonds.…”

Section: Resultssupporting

confidence: 75%

“…It is worth noticing that RuAl2 is a semiconductor material with a band gap of 0.6 eV, which is possible to use the thermoelectric field [11]. To affirm this discovery, Laksari et al have been investigated the structure and electronic properties of RuAl2 with TiSi2-type structure [12]. This structure is a typical Nowotny chimney ladder compound [13,14].…”

Section: Introductionmentioning

confidence: 92%

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RuAl 2 : Structure, electronic and elastic properties from first-principles

Pan

2017

Materials Research Bulletin

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Section: Resultssupporting

confidence: 92%

Section: Resultssupporting

confidence: 75%

Section: Introductionmentioning

confidence: 92%

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RuAl 2 : Structure, electronic and elastic properties from first-principles

Pan

2017

Materials Research Bulletin

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“…49) RuAl 2 is a narrow-band-gap semiconductor with fourteen valence bands. [50][51][52][53][54][55][56][57] Assuming the ruthenium sites are the centers of clusters, there are two clusters per primitive unit cell. Each cluster is surrounded by four neighboring clusters centered at a small distance away, µ0.32 nm.…”

Section: Discussionmentioning

confidence: 99%

Semimetallic Band Structure and Cluster-Based Description of a Cubic Quasicrystalline Approximant in the Al–Cu–Ir System

2015

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Density functional calculations were performed for a cubic quasicrystalline approximant in the Al-Cu-Ir system. A semimetallic band structure was developed and analyzed on the basis of Wannier functions constructed from the valence and a part of the conduction band manifold. The Wannier functions were s-and p-like orbitals centered on either the centers of conventional clusters or the icosahedron-like vertices of pseudo-Mackay clusters, and d-like orbitals centered on the transition metals. Grouping the orbitals according to their center, we considered a small cluster for each group of the orbitals. Most of the orbitals contribute to the density of states only within the valence bands, i.e., they are valence states. The exceptions are some of p-like orbitals centered on the icosahedron-like vertices of the pseudo-Mackay clusters, and they contribute to both valence and conduction bands. Each of these p-like orbitals forms a covalent bond with one centered on the neighboring small cluster. The resulting bonding and antibonding orbitals are valence and conduction states, respectively. The number of valence bands (173) of our Al 39 Cu 8 Ir 15 model was then decomposed in terms of the numbers of transition metals (23), clusters (16), and covalent bonds between the clusters (6) as 23 Â 5 þ 16 Â 4 À 6 ¼ 173. The description for the valence-band formation may also be applicable to some of the group 13 element-transition metal intermetallic compounds, such as RuAl 2 .

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“…It was proposed by Pan et al that RuAl 2 structure is more thermodynamically stable among other Ru-Al compounds and Ru 3 Al is one of the high-temperature materials [9]. Laksari et al have investigated the structure and electronic properties of RuAl 2 with TiSi 2 -type structure [17]. This structure is a typical Nowotny chimney ladder compound [18,19].…”

Section: Introductionmentioning

confidence: 99%

First-principles study on B2 based XAl(X = Rh, Ru)compounds

Durukan¹,

Çiftçi²

2021

Phys. Scr.

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In this study, to see pressure effects on optical, thermodynamic, structural, elastic, electronic properties, charge density, and phonon frequencies of the XAl (X:Rh, Ru) compounds in B2 structure, the first-principles methods were used. The ground-state properties of these compounds were determined and compared with experimental and theoretical data. High Young’s and shear modulus showed these compounds to be hard materials. The investigated compounds have ductile property according to the Paugh criterion and Poisson’s ratio calculated from elastic constants. The electronic band structure showed that these compounds have a metallic nature. Dynamic stability using phonon distribution curves was determined under pressure. The bond properties between Rh-Al and Ru-Al atoms were evaluated in detail by Mulliken Atomic Populations and charge density analysis. Also, the optical properties are examined in detail. We think that this theoretical work contributes greatly to engineering applications due to the electronic, thermodynamic, and optical behavior of XAl (X: Rh, Ru) compounds.

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First-principle studies of the structural, electronic and optical properties of the intermetallics semiconducting compounds RuAl2, RuGa2 and OsAl2

Cited by 15 publications

References 21 publications

RuAl 2 : Structure, electronic and elastic properties from first-principles

RuAl 2 : Structure, electronic and elastic properties from first-principles

Semimetallic Band Structure and Cluster-Based Description of a Cubic Quasicrystalline Approximant in the Al–Cu–Ir System

First-principles study on B2 based XAl(X = Rh, Ru)compounds

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